MMsINC Database Search


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MMsINC code: MMs02807905

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O=C(N(CC(C)C)CC(C)C)c1ccncc1

InChI:

InChI=1/C14H22N2O/c1-11(2)9-16(10-12(3)4)14(17)13-5-7-15-8-6-13/h5-8,11-12H,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.925 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -1.62838	SlogP: 2.8358	Reactive groups: 0

Topological Properties
Globularity: 0.142526	Sterimol/B1: 2.99106	Sterimol/B2: 3.58262	Sterimol/B3: 4.04962
Sterimol/B4: 6.71318	Sterimol/L: 12.5066

Surface and Volume Properties
Accessible surface: 462.261	Positive charged surface: 328.234	Negative charged surface: 134.028	Volume: 255
Hydrophobic surface: 344.649	Hydrophilic surface: 117.612

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.